2Q0S
Structure of the Inhibitor bound form of M. Smegmatis Aryl Esterase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.2.1 |
| Synchrotron site | ALS |
| Beamline | 8.2.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2004-07-30 |
| Detector | ADSC QUANTUM 210 |
| Spacegroup name | P 1 |
| Unit cell lengths | 67.754, 80.096, 85.974 |
| Unit cell angles | 104.10, 112.10, 97.40 |
Refinement procedure
| Resolution | 50.000 - 1.500 |
| R-factor | 0.1354 |
| Rwork | 0.134 |
| R-free | 0.15977 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | Native enzyme |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.627 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.042 | |
| Number of reflections | 240647 | |
| <I/σ(I)> | 30.8 | |
| Completeness [%] | 95.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 298 | 100mM Tris (pH 8.0), 2M ammonium sulfate, 2% PEG 400., VAPOR DIFFUSION, HANGING DROP, temperature 298K |
